methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate

C12H14N2O2 — CID 59413581

IUPACmethyl 4-(3-methyl-2H-imidazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C=CN(C)C2)cc1
InChIInChI=1S/C12H14N2O2/c1-13-7-8-14(9-13)11-5-3-10(4-6-11)12(15)16-2/h3-8H,9H2,1-2H3
InChIKeyYEQPZAQFAXJVKM-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.65
Rot. Bonds2

About methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate

methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate (PubChem CID 59413581) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-methyl-2H-imidazol-1-yl)benzoate
PubChem CID59413581
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 4-(3-methyl-2H-imidazol-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2C=CN(C)C2)cc1
InChIInChI=1S/C12H14N2O2/c1-13-7-8-14(9-13)11-5-3-10(4-6-11)12(15)16-2/h3-8H,9H2,1-2H3
InChIKeyYEQPZAQFAXJVKM-UHFFFAOYSA-N
XLogP1.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-methylbenzoate
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iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
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methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
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methyl 4-(5-hydroxy-2-oxopiperidin-1-yl)benzoate
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CID 67391169

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate?
The IUPAC name of methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate (CID 59413581) is methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate?
The canonical SMILES for methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate is COC(=O)c1ccc(N2C=CN(C)C2)cc1.
What is the InChIKey of methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate?
The InChIKey is YEQPZAQFAXJVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-13-7-8-14(9-13)11-5-3-10(4-6-11)12(15)16-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate?
methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate has a molecular weight of 218.26 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methyl-2H-imidazol-1-yl)benzoate is sourced from PubChem (CID 59413581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).